(1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

C14H18O3 — CID 10513853

IUPAC(1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCO[C@]12C=C[C@H]([C@@H]3C(O)C=C[C@@H]31)C(C)(C)C2=O
InChIInChI=1S/C14H18O3/c1-13(2)8-6-7-14(17-3,12(13)16)9-4-5-10(15)11(8)9/h4-11,15H,1-3H3/t8-,9+,10?,11+,14-/m1/s1
InChIKeySRPRUEGMTUJXKT-GOALFRKDSA-N
MW234.30 g/mol
LogP1.33
Rot. Bonds1

About (1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

(1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 10513853) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID10513853
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCO[C@]12C=C[C@H]([C@@H]3C(O)C=C[C@@H]31)C(C)(C)C2=O
InChIInChI=1S/C14H18O3/c1-13(2)8-6-7-14(17-3,12(13)16)9-4-5-10(15)11(8)9/h4-11,15H,1-3H3/t8-,9+,10?,11+,14-/m1/s1
InChIKeySRPRUEGMTUJXKT-GOALFRKDSA-N
XLogP1.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one with MolForge

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Launch Full Analysis

Related Compounds

2-Ethenyl-8-hydroxy-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-3-en-9-one
CID 20631227
(5S,7R,8R,9S,10S,13R,14S,15S)-7,15-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 141303112
(1R,2S,6R,7R)-5-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-3,10-dien-8-one
CID 10776048
(1R,2S,6S,7R)-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10911019
(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10943596
(1R,2S,6S,7R,9R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10988522
8-(Hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 14636398
(1S,4S,8R)-8-(hydroxymethyl)-1-methoxy-5-methylbicyclo[2.2.2]oct-5-en-2-one
CID 14636399
(1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 15203580
(1R,2S,6S,7R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 15203585
(1R,2S,6S,7R)-7-methoxy-9-methyl-9-prop-2-enyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 15203586
(1S,3S,4R,7R,8R)-8-(hydroxymethyl)-3-methoxy-5,7-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 23651048

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 10513853) is (1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is CO[C@]12C=C[C@H]([C@@H]3C(O)C=C[C@@H]31)C(C)(C)C2=O.
What is the InChIKey of (1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is SRPRUEGMTUJXKT-GOALFRKDSA-N. The full InChI is InChI=1S/C14H18O3/c1-13(2)8-6-7-14(17-3,12(13)16)9-4-5-10(15)11(8)9/h4-11,15H,1-3H3/t8-,9+,10?,11+,14-/m1/s1.
What are the key properties of (1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 234.30 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-3-hydroxy-7-methoxy-9,9-dimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 10513853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).